2-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one

C38H55O2S2+ — CID 140765598

About 2-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one

2-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one (PubChem CID 140765598) has the molecular formula C38H55O2S2+ and a molecular weight of 607.99 g/mol. Its IUPAC name is 2-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 2-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 140765598
• Molecular Formula: C38H55O2S2+
• Molecular Weight: 607.99 g/mol
• Exact Mass: 607.36
• IUPAC Name: 2-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
• SMILES: CC(C)CCCC1=CC(=CC2=C(O)C(=Cc3cc(CCCC(C)C)[s+]c(CC(C)(C)C)c3)C2=O)C=C(CC(C)(C)C)S1
• InChI: InChI=1S/C38H54O2S2/c1-25(2)13-11-15-29-17-27(19-31(41-29)23-37(5,6)7)21-33-35(39)34(36(33)40)22-28-18-30(16-12-14-26(3)4)42-32(20-28)24-38(8,9)10/h17-22,25-26H,11-16,23-24H2,1-10H3/p+1
• InChIKey: BLHDBKGBURSSQH-UHFFFAOYSA-O
• XLogP: 12.08
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.99
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of 2-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one (CID 140765598) is 2-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one.

What is the SMILES notation for 2-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one?

The canonical SMILES for 2-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one is CC(C)CCCC1=CC(=CC2=C(O)C(=Cc3cc(CCCC(C)C)[s+]c(CC(C)(C)C)c3)C2=O)C=C(CC(C)(C)C)S1.

What is the InChIKey of 2-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one?

The InChIKey is BLHDBKGBURSSQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H54O2S2/c1-25(2)13-11-15-29-17-27(19-31(41-29)23-37(5,6)7)21-33-35(39)34(36(33)40)22-28-18-30(16-12-14-26(3)4)42-32(20-28)24-38(8,9)10/h17-22,25-26H,11-16,23-24H2,1-10H3/p+1.

What are the key properties of 2-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one?

2-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 607.99 g/mol, XLogP of 12.08, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 140765598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).